DL-2-羟基己酸乙酯 | 6946-90-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: DL-2-羟基己酸乙酯
• 英文名称: ethylene glycol monohexanoate
• 英文别名: 2-Hydroxyethyl hexanoate；hexanoic acid-(2-hydroxy-ethyl ester)；Hexansaeure-(2-hydroxy-aethylester)；C6-PEG1；Capronsaeure-<2-hydroxy-aethylester>；2-Hexanoyloxy-aethanol-(1)
• CAS: 6946-90-3
• 化学式: C₈H₁₆O₃
• mdl: MFCD30479328
• 分子量: 160.213
• InChiKey: JUVBNUWZRZREEE-UHFFFAOYSA-N

物化性质

• 沸点：
  195°C (estimate)
• 密度：
  0.9600
• 保留指数：
  1194

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2915900090

SDS

Name:	Ethyl DL-2-Hydroxycaproate 97% Material Safety Data Sheet
Synonym:
CAS:	6946-90-3

Section 1 - Chemical Product MSDS Name:Ethyl DL-2-Hydroxycaproate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6946-90-3	Ethyl DL-2-Hydroxycaproate	97	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Combustible liquid.
Containers may explode when heated.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame.
Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6946-90-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Clear
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 195.0 - 195.0 deg C @ 760.00m
Freezing/Melting Point: 0 deg C
Autoignition Temperature: Not available.
Flash Point: 81 deg C ( 177.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .9670g/cm3
Molecular Formula: C8H16O3
Molecular Weight: 160.21

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6946-90-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl DL-2-Hydroxycaproate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 6946-90-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6946-90-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6946-90-3 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  正溴丁烷 、 DL-2-羟基己酸乙酯 在 四丁基溴化铵 、 potassium carbonate 作用下， 以 苯 为溶剂， 反应 6.0h， 生成 己酸丁酯
  参考文献：
  名称：

  Puntambekar, Hemalata M.; Naik, D. G.; Kapadi, A. H., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1993, vol. 32, # 6, p. 684 - 687

  摘要：

  DOI：
• 作为产物：
  描述：

  2-戊基-1,3-二氧戊环 在 蒽醌-2-羧酸 、 氧气 作用下， 以 乙酸乙酯 为溶剂， 反应 3.0h， 以69%的产率得到DL-2-羟基己酸乙酯
  参考文献：
  名称：

  使用蒽醌-2-羧酸通过需氧光氧化从环缩醛中快速有效地合成羟烷基酯

  摘要：

  在荧光灯的可见光照射下，各种环状缩醛与分子氧和蒽醌-2-羧酸的便利的无金属氧化方案，得到了它们相应的羟烷基酯。

  DOI：

  10.1016/j.tetlet.2015.02.104

文献信息

• Bna Conjugates and Methods of Use
  申请人：James Kenneth D.

  公开号：US20080207505A1

  公开（公告）日：2008-08-28

  Modified natriuretic compounds and conjugates thereof are disclosed in the present invention. In particular, conjugated forms of hBNP are provided that include at least one modifying moiety attached thereto. The modified natriuretic compound conjugates retain activity for stimulating cGMP production, binding to NPR-A receptor, decreasing arterial blood pressure and in some embodiments an improved half-life in circulation as compared to unmodified counterpart natriuretic compounds. Oral, parenteral, enteral, subcutaneous, pulmonary, and intravenous forms of the compounds and conjugates may be prepared as treatments and/or therapies for heart conditions particularly congestive heart failure. Modifying moieties comprising oligomeric structures having a variety of lengths and configurations are also disclosed. Analogs of the hBNP compound are also disclosed, having an amino acid sequence that is other than the native sequence.

  本发明公开了改性利钠肽化合物及其共轭物。具体而言，提供了至少连接有一个修饰基团的hBNP的共轭形式。这些改性利钠肽化合物共轭物保留了刺激cGMP产生、结合NPR-A受体、降低动脉血压以及在某些实施例中相对于未经改性的对应利钠肽化合物具有改善的循环半衰期的活性。这些化合物和共轭物的口服、静脉注射、肠内、皮下、肺部和静脉形式可作为治疗和/或治疗心脏病症，特别是充血性心力衰竭的治疗。还公开了包含具有各种长度和构型的寡聚结构的修饰基团。此外，还公开了hBNP化合物的类似物，其氨基酸序列与天然序列不同。
• [EN] PROCESS FOR MANUFACTURING 2-[(3,5-DIFLUORO-3'-METHOXY-1,1'-BIPHENYL-4-YL)AMINO]NICOTINIC ACID<br/>[FR] PROCÉDÉ DE FABRICATION D'ACIDE 2-[(3,5-DIFLUORO-3'-MÉTHOXY-1,1'-BIPHÉNYL-4-YL)AMINO]NICOTINIQUE
  申请人：ALMIRALL SA

  公开号：WO2011045059A1

  公开（公告）日：2011-04-21

  This invention is directed to a process for manufacturing 2-[(3,5-difluoro-3'-methoxy-1,1' biphenyl-4-yl)amino]nicotinic acid, which comprises the steps of: a) providing 3,5-difluoro-3'-methoxybiphenyl-4-amine, b) preparing and isolating an aminium salt of the 3,5-difluoro-3'-methoxybiphenyl- 4-amine, and c) further reacting the aminium salt of 3,5-difluoro-3'-methoxybiphenyl-4-amine obtained in b) to obtain 2-[(3,5-difluoro-3'-methoxy-1,1'-biphenyl-4- yl)amino]nicotinic acid.

  本发明涉及一种制备2-[(3,5-二氟-3'-甲氧基-1,1'联苯基-4-基)氨基]烟酸的方法，包括以下步骤：a)提供3,5-二氟-3'-甲氧基联苯基-4-胺，b)制备并分离出3,5-二氟-3'-甲氧基联苯基-4-胺的铵盐，以及c)进一步将b)中获得的3,5-二氟-3'-甲氧基联苯基-4-胺的铵盐反应，以得到2-[(3,5-二氟-3'-甲氧基-1,1'-联苯基-4-基)氨基]烟酸。
• Process for manufacturing 2-[(3,5-difluoro-3'-methoxy-1,1'-biphenyl-4-yl)amino]nicotinic acid
  申请人：Almirall, S.A.

  公开号：EP2314577A1

  公开（公告）日：2011-04-27

  This invention is directed to a process for manufacturing 2-[(3,5-difluoro-3'-methoxy-1,1'-biphenyl-4-yl)amino]nicotinic acid, which comprises the steps of: a) providing 3,5-difluoro-3'-methoxybiphenyl-4-amine, b) preparing and isolating an aminium salt of the 3,5-difluoro-3'-methoxybiphenyl-4-amine, and c) further reacting the aminium salt of 3,5-difluoro-3'-methoxybiphenyl-4-amine obtained in b) to obtain 2-[(3,5-difluoro-3'-methoxy-1,1'-biphenyl-4-yl)amino]nicotinic acid.

  本发明涉及一种制备2-[(3,5-二氟-3'-甲氧基-1,1'-联苯基-4-基)氨基]烟酸的方法，包括以下步骤： a) 提供含有3,5-二氟-3'-甲氧基联苯基-4-胺， b) 制备并分离出3,5-二氟-3'-甲氧基联苯基-4-胺的铵盐，并且 c) 将在b)中获得的3,5-二氟-3'-甲氧基联苯基-4-胺的铵盐进一步反应以得到2-[(3,5-二氟-3'-甲氧基-1,1'-联苯基-4-基)氨基]烟酸。
• CYCLODEXTRIN-BASED POLYMERS FOR THERAPEUTIC DELIVERY
  申请人：Cole Roderic O.

  公开号：US20140357557A1

  公开（公告）日：2014-12-04

  Methods and compositions relating to CDP-JAK inhibitor conjugates are described herein.

  这里描述了与CDP-JAK抑制剂共轭物相关的方法和组合物。
• Gold Catalysis: In Situ EXAFS Study of Homogeneous Oxidative Esterification
  作者：A. Stephen K. Hashmi、Christian Lothschütz、Martin Ackermann、René Doepp、Sankaran Anantharaman、Benjamin Marchetti、Helmut Bertagnolli、Frank Rominger

  DOI：10.1002/chem.200903450

  日期：2010.7.19

  Gold complexes were prepared and investigated as catalysts for the oxidative esterification of aldehydes. Stabilisation by pyridine ligands gave good conversions and the in situ extended X‐ray absorption fine structure (EXAFS) study of the reactions indicated that the reaction mixtures contained only mononuclear gold species. Thus, this is the first proof for a homogeneous gold‐catalysed oxidation

  制备金配合物并研究其作为醛氧化酯化的催化剂。吡啶配体的稳定作用可实现良好的转化，反应的原位扩展X射线吸收精细结构（EXAFS）研究表明，反应混合物仅包含单核金。因此，这是均匀金催化氧化反应的第一个证据。可以通过实验排除纳米颗粒的存在。

表征谱图